1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(4-hydroxy-2-methylbutan-2-yl)urea

C16H26FN3O2 — CID 111926029

IUPAC1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(4-hydroxy-2-methylbutan-2-yl)urea
SMILESCC(C)N(C)c1ccc(NC(=O)NC(C)(C)CCO)cc1F
InChIInChI=1S/C16H26FN3O2/c1-11(2)20(5)14-7-6-12(10-13(14)17)18-15(22)19-16(3,4)8-9-21/h6-7,10-11,21H,8-9H2,1-5H3,(H2,18,19,22)
InChIKeyDOHNMIUIPDMQJZ-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.95
Rot. Bonds6

About 1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(4-hydroxy-2-methylbutan-2-yl)urea

1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(4-hydroxy-2-methylbutan-2-yl)urea (PubChem CID 111926029) has the molecular formula C16H26FN3O2 and a molecular weight of 311.40 g/mol. Its IUPAC name is 1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(4-hydroxy-2-methylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(4-hydroxy-2-methylbutan-2-yl)urea
PubChem CID111926029
Molecular FormulaC16H26FN3O2
Molecular Weight311.40 g/mol
Exact Mass311.20
IUPAC Name1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(4-hydroxy-2-methylbutan-2-yl)urea
SMILESCC(C)N(C)c1ccc(NC(=O)NC(C)(C)CCO)cc1F
InChIInChI=1S/C16H26FN3O2/c1-11(2)20(5)14-7-6-12(10-13(14)17)18-15(22)19-16(3,4)8-9-21/h6-7,10-11,21H,8-9H2,1-5H3,(H2,18,19,22)
InChIKeyDOHNMIUIPDMQJZ-UHFFFAOYSA-N
XLogP2.95
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(2-hydroxyethyl)urea
CID 110894229
1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111453091
1-(3-fluoro-4-methoxyphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111754626
2-amino-N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-2-methylbutanamide
CID 79796549
ethyl N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]carbamate
CID 61063654
2,2,2-trifluoroethyl N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]carbamate
CID 65168946
N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-4-hydroxypentanamide
CID 79200604
2-[2-[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]-2-oxoethoxy]acetic acid
CID 61327848
1-(3,5-difluorophenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111754526
2-(azetidin-3-yl)-N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]acetamide
CID 64618160
2-[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]butanoic acid
CID 115352494
(2S)-2-amino-N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-methylpentanamide
CID 61173891

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(4-hydroxy-2-methylbutan-2-yl)urea?
The IUPAC name of 1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(4-hydroxy-2-methylbutan-2-yl)urea (CID 111926029) is 1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(4-hydroxy-2-methylbutan-2-yl)urea.
What is the SMILES notation for 1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(4-hydroxy-2-methylbutan-2-yl)urea?
The canonical SMILES for 1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(4-hydroxy-2-methylbutan-2-yl)urea is CC(C)N(C)c1ccc(NC(=O)NC(C)(C)CCO)cc1F.
What is the InChIKey of 1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(4-hydroxy-2-methylbutan-2-yl)urea?
The InChIKey is DOHNMIUIPDMQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3O2/c1-11(2)20(5)14-7-6-12(10-13(14)17)18-15(22)19-16(3,4)8-9-21/h6-7,10-11,21H,8-9H2,1-5H3,(H2,18,19,22).
What are the key properties of 1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(4-hydroxy-2-methylbutan-2-yl)urea?
1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(4-hydroxy-2-methylbutan-2-yl)urea has a molecular weight of 311.40 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(4-hydroxy-2-methylbutan-2-yl)urea is sourced from PubChem (CID 111926029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).